4-hydroxypyrimidine-5-carbonitrile

• ChemBase ID: 67443
• Molecular Formular: C5H3N3O
• Molecular Mass: 121.09682
• Monoisotopic Mass: 121.02761173
• SMILES: c1nc(c(cn1)C#N)O
• Canonical SMILES: N#Cc1cncnc1O
• InChI: InChI=1S/C5H3N3O/c6-1-4-2-7-3-8-5(4)9/h2-3H,(H,7,8,9)
• InChIKey: SVOQOFSQLVVHKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxypyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-hydroxypyrimidine-5-carbonitrile
• Synonyms: 4-Hydroxypyrimidine-5-carbonitrile

Database IDs

• CAS Number: 4774-34-9
• MDL Number: MFCD00087111
• PubChem SID: 162033178
• PubChem CID: 12210265

CALCULATED PROPERTIES

• Acid pKa: 10.635698
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19672072
• LogD (pH = 7.4): 0.19647552
• Log P: 0.19672385
• Molar Refractivity: 30.7383 cm^3
• Polarizability: 11.044726 Å^3
• Polar Surface Area: 69.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%